1-(cyclopropylmethyl)-N-methyl-5-(1-methylpiperidine-2-carbonyl)-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 819422
• 分子式: C23H32N6O2S
• 平均质量: 456.60418
• 单一同位素质量: 456.23074529
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C(=O)C1N(C)CCCC1)C2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: CN1CCCCC1C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1cscn1)C
• InChI: InChI=1S/C23H32N6O2S/c1-26-9-4-3-5-20(26)22(30)28-10-8-19-18(13-28)21(25-29(19)11-16-6-7-16)23(31)27(2)12-17-14-32-15-24-17/h14-16,20H,3-13H2,1-2H3
• InChIKey: NISCSEPWDFAJCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-methyl-5-(1-methylpiperidine-2-carbonyl)-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-methyl-5-(1-methylpiperidine-2-carbonyl)-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-methyl-5-[(1-methyl-2-piperidinyl)carbonyl]-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.97009355
• LogD (pH = 7.4): 0.7268751
• Log P: 1.1835638
• 摩尔折射率: 136.1297 cm^3
• 极化性: 47.32057 Å^3
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.39
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 6